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Theoretical study o...
Theoretical study of pyridoxine (vitamin b6) photolysis.
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- Wu, Min, 1986 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi,Department of Chemistry,Göteborgs universitet, Göteborg, Sverige
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- Xu, Qi (författare)
- Cape Breton University, Cape Breton NS, Canada
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- Strid, Åke, 1960- (författare)
- Örebro universitet,Akademin för naturvetenskap och teknik,Biokemigruppen
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- Martell, Jaime M (författare)
- Cape Breton University, Cape Breton NS, Canada
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- Eriksson, Leif A, 1964 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi,Department of Chemistry,Göteborgs universitet, Göteborg, Sverige
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(creator_code:org_t)
- 2011-10-25
- 2011
- Engelska.
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Ingår i: The journal of physical chemistry. A. - : American Chemical Society (ACS). - 1520-5215 .- 1089-5639. ; 115:46, s. 13556-63
- Relaterad länk:
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https://gup.ub.gu.se...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- Two different reaction types for the photolysis of pyridoxine-aromatic ring-opening and photodissociation-have been studied in the Density Functional Theory (DFT) framework. Our results show that neither photolytic ring-opening, dehydroxymethylation, demethylation nor dehydroxylation from the aromatic ring can be induced spontaneously in UV-irradiated pyridoxine, due to the high barriers along the reaction coordinates in the excited states. However, the simultaneous dehydroxylation of the C4-bound hydroxymethyl group and dehydrogenation of the ring bound hydroxyl substituent, selectively generating ortho-quinone methide and water, does occur after UV exposure. The findings correlate very well with available experimental data. The geometries of pyridoxine, its various transition states and products are optimized in the ground and first excited states in vacuum within the TD-DFT formalism.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- Chemistry
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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